Coupling of the local defect and magnetic structure of wüstite Fe1xO

Paul J. Saines, Matthew G. Tucker, David A. Keen, Anthony K. Cheetham, and Andrew L. Goodwin
Phys. Rev. B 88, 134418 – Published 18 October 2013

Abstract

The local nuclear and magnetic structure of wüstite, Fe1xO, and the coupling between them, have been examined using reverse Monte Carlo refinements of variable-temperature neutron total scattering data. The results from this analysis suggest that the individual units in a tetrahedral defect cluster are connected along 110 vectors into a Koch-Cohen-like arrangement, with the majority of octahedral vacancies concentrated near these defects. Bond valence calculations indicate a change in the charge distribution on the cations with the charge on the tetrahedral interstitials increasing on cooling. The magnetic structure is more complex than previously thought, corresponding to a noncollinear spin arrangement described by a superposition of a condensed spin wave on the established type-II antiferromagnetic ordering. This leads to an architecture with four groups of cations, each with different spin directions. The cations within the interstitial clusters appear to be weakly ferromagnetically coupled, and their spins are correlated to the spins of the octahedral cations closest to them. This work not only provides further insight into the local structure of wüstite but also enables a better understanding of the coupling between defect structures and magnetic and charge ordering in complex materials.

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  • Received 15 August 2013

DOI:https://doi.org/10.1103/PhysRevB.88.134418

©2013 American Physical Society

Authors & Affiliations

Paul J. Saines1,*, Matthew G. Tucker2, David A. Keen2, Anthony K. Cheetham3, and Andrew L. Goodwin1

  • 1Inorganic Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QR, England, United Kingdom
  • 2ISIS Facility, Rutherford Appleton Laboratory, Harwell Oxford, Didcot OX11 0QX, England, United Kingdom
  • 3Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge CB2 3QZ, England, United Kingdom

  • *paul.saines@chem.ox.ac.uk

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Vol. 88, Iss. 13 — 1 October 2013

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